N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H28N2O4S — CID 2943293

IUPACN-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCC(C)C3)c(OC)c1
InChIInChI=1S/C24H28N2O4S/c1-14-5-9-18-21(11-14)31-24(25-13-17-7-6-15(2)30-17)22(18)23(27)26-19-10-8-16(28-3)12-20(19)29-4/h6-8,10,12,14,25H,5,9,11,13H2,1-4H3,(H,26,27)
InChIKeyKBLIPTCCPDKSAU-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.66
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2943293) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2943293
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC NameN-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCC(C)C3)c(OC)c1
InChIInChI=1S/C24H28N2O4S/c1-14-5-9-18-21(11-14)31-24(25-13-17-7-6-15(2)30-17)22(18)23(27)26-19-10-8-16(28-3)12-20(19)29-4/h6-8,10,12,14,25H,5,9,11,13H2,1-4H3,(H,26,27)
InChIKeyKBLIPTCCPDKSAU-UHFFFAOYSA-N
XLogP5.66
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2943293) is N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCC(C)C3)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KBLIPTCCPDKSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-14-5-9-18-21(11-14)31-24(25-13-17-7-6-15(2)30-17)22(18)23(27)26-19-10-8-16(28-3)12-20(19)29-4/h6-8,10,12,14,25H,5,9,11,13H2,1-4H3,(H,26,27).
What are the key properties of N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2943293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).